General Information of the Compound
Compound ID
CP0411469
Compound Name
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-4-yl)propanoyl]amino]-2-methylpropanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
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Structure
Formula
C193H303N49O60
Molecular Weight
4269.83
Canonical SMILES
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(O)=O)C(O)=O)C(O)=O
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InChI
InChI=1S/C193H303N49O60/c1-18-108(10)158(184(291)217-111(13)163(270)226-137(89-117-92-209-122-51-40-39-50-120(117)122)174(281)228-133(85-105(4)5)175(282)238-156(106(6)7)182(289)225-124(54-44-74-207-191(198)199)166(273)211-94-145(252)218-123(53-43-73-206-190(196)197)165(272)210-96-147(254)221-130(187(294)295)52-41-42-72-203-149(256)101-301-82-81-300-79-77-205-150(257)102-302-83-80-299-78-76-204-143(250)68-63-131(188(296)297)220-144(251)56-37-29-27-25-23-21-19-20-22-24-26-28-30-38-57-151(258)259)240-176(283)135(86-114-46-33-31-34-47-114)229-171(278)129(66-71-154(264)265)224-170(277)125(55-45-75-208-192(200)201)222-162(269)110(12)215-161(268)109(11)216-169(276)128(62-67-142(195)249)219-146(253)95-212-167(274)126(64-69-152(260)261)223-172(279)132(84-104(2)3)227-173(280)134(88-116-58-60-119(248)61-59-116)230-179(286)139(98-243)233-181(288)141(100-245)234-183(290)157(107(8)9)239-178(285)138(91-155(266)267)231-180(287)140(99-244)235-186(293)160(113(15)247)241-177(284)136(87-115-48-35-32-36-49-115)232-185(292)159(112(14)246)237-148(255)97-213-168(275)127(65-70-153(262)263)236-189(298)193(16,17)242-164(271)121(194)90-118-93-202-103-214-118/h31-36,39-40,46-51,58-61,92-93,103-113,121,123-141,156-160,209,243-248H,18-30,37-38,41-45,52-57,62-91,94-102,194H2,1-17H3,(H2,195,249)(H,202,214)(H,203,256)(H,204,250)(H,205,257)(H,210,272)(H,211,273)(H,212,274)(H,213,275)(H,215,268)(H,216,276)(H,217,291)(H,218,252)(H,219,253)(H,220,251)(H,221,254)(H,222,269)(H,223,279)(H,224,277)(H,225,289)(H,226,270)(H,227,280)(H,228,281)(H,229,278)(H,230,286)(H,231,287)(H,232,292)(H,233,288)(H,234,290)(H,235,293)(H,236,298)(H,237,255)(H,238,282)(H,239,285)(H,240,283)(H,241,284)(H,242,271)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,294,295)(H,296,297)(H4,196,197,206)(H4,198,199,207)(H4,200,201,208)/t108-,109-,110-,111-,112+,113+,121-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,156-,157-,158-,159-,160-/m0/s1
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InChIKey
TVURACMVTMIOKS-IGXJDOPJSA-N
Physicochemical Property
logP
-12.87979
Rotatable Bonds
155
Heavy Atom Count
302
Polar Areas
1737.18
Hydrogen Bond Donor Count
61
Hydrogen Bond Acceptor Count
58
Complexity
302

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 122189789
ChEMBL ID
CHEMBL3616772
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01356, Glucagon-like peptide 1 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000051 BHK-21
 Cell Line Info 
Mesocricetus auratus (Golden hamster)  2
1
IC50 = 0.09 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 30.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS